GENERAL INFO

Title: 000013402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -387.731080308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2847 -0.2472 0.1159 0.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2800 -55.9929 -62.8224 -0.2314 -0.2755 -0.1535

JOB |

Energies

Energy Value Units
SCF Done: -387.731085644 Eh
Zero-point correction 0.188527 Eh
Thermal correction to Energy 0.197448 Eh
Thermal correction to Enthalpy 0.198392 Eh
Thermal correction to Gibbs Free Energy 0.154005 Eh
Sum of electronic and zero-point Energies -387.542559 Eh
Sum of electronic and thermal Energies -387.533638 Eh
Sum of electronic and thermal Enthalpies -387.532694 Eh
Sum of electronic and thermal Free Energies -387.577081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 -0.2506 0.1165 0.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2805 -56.0121 -62.8206 -0.2207 -0.2799 -0.1641

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